(1R,9aR)-1-[(hexadecanoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 188430
• 分子式: C27H52INO2
• 平均质量: 549.61175
• 单一同位素质量: 549.30427791
• SMILES: [N+]12([C@@H]([C@H](COC(=O)CCCCCCCCCCCCCCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C27H52NO2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-27(29)30-24-25-19-18-23-28(2)22-17-16-20-26(25)28;/h25-26H,3-24H2,1-2H3;1H/q+1;/p-1/t25-,26+,28?;/m0./s1
• InChIKey: CIEDWTBXXDPXCC-OJQIMSDMSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[(hexadecanoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-1-[(hexadecanoyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164244340
• PubChem CID: 52993600

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6792371
• LogD (pH = 7.4): 3.6792371
• Log P: 3.6792371
• 摩尔折射率: 139.7488 cm^3
• 极化性: 51.251835 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds